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CHEMDIV-ZINC06802869

 MMsINC code: MMs01029975
Type: Neutral
Formula: C20H23N3O2S2
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NCCc1ccc(SC)cc1
InChI:   InChI=1/C20H23N3O2S2/c1-13-10-14(2)22-20-19(13)23(18(25)12-27-20)11-17(24)21-9-8-15-4-6-16(26-3)7-5-15/h4-7,10H,8-9,11-12H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.555 g/mol  logS: -5.20154  SlogP: 3.21791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922072  Sterimol/B1: 2.01696  Sterimol/B2: 5.10673  Sterimol/B3: 5.32218
  Sterimol/B4: 7.16236  Sterimol/L: 19.7752 
 
 Surface and Volume Properties
  Accessible surface: 680.763  Positive charged surface: 402.29  Negative charged surface: 278.473  Volume: 376.625
  Hydrophobic surface: 514.322  Hydrophilic surface: 166.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.